Genetic algorithm for predicting structures and properties of molecular aggregates in organic substances

被引：13

作者：

Grishina, MA ^{[1
]}

Bartashevich, EV

Potemkin, VA

Belik, AV

机构：

[1] Chelyabinsk State Univ, Chelyabinsk, Russia

[2] Russian Acad Sci, Ural Branch, Inst Organ Synth, Ekaterinburg, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2002年 / 43卷 / 06期

关键词：

D O I：

10.1023/A:1023663115138

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A genetic algorithm for predicting the structures and properties of molecular aggregates in organic substances is proposed. It has been used for modeling the most probable dimers and, trimers existing in 137 organic liquids. It has been shown that the geometric and energetic features of modeled aggregates agree with known. data. The energy of aggregation correlates with the enthalpy of evaporation of substances. The dependence of the energetic and geometric features of aggregates on. the chemical nature of their constituent molecules is discussed.

引用

页码：1040 / 1044

页数：5

共 18 条

[1] MOLECULAR MECHANICS - THE MM3 FORCE-FIELD FOR ALKENES [J].